4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole

C14H15BrN4O3S — CID 100615430

IUPAC4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CO[C@@H]2CCN(c3ncc(Br)cc3[N+](=O)[O-])C2)cs1
InChIInChI=1S/C14H15BrN4O3S/c1-9-17-11(8-23-9)7-22-12-2-3-18(6-12)14-13(19(20)21)4-10(15)5-16-14/h4-5,8,12H,2-3,6-7H2,1H3/t12-/m1/s1
InChIKeyARPWXELPTXWBPX-GFCCVEGCSA-N
MW399.27 g/mol
LogP3.31
Rot. Bonds5

About 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole

4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole (PubChem CID 100615430) has the molecular formula C14H15BrN4O3S and a molecular weight of 399.27 g/mol. Its IUPAC name is 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole
PubChem CID100615430
Molecular FormulaC14H15BrN4O3S
Molecular Weight399.27 g/mol
Exact Mass398.00
IUPAC Name4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CO[C@@H]2CCN(c3ncc(Br)cc3[N+](=O)[O-])C2)cs1
InChIInChI=1S/C14H15BrN4O3S/c1-9-17-11(8-23-9)7-22-12-2-3-18(6-12)14-13(19(20)21)4-10(15)5-16-14/h4-5,8,12H,2-3,6-7H2,1H3/t12-/m1/s1
InChIKeyARPWXELPTXWBPX-GFCCVEGCSA-N
XLogP3.31
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole (CID 100615430) is 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole is Cc1nc(CO[C@@H]2CCN(c3ncc(Br)cc3[N+](=O)[O-])C2)cs1.
What is the InChIKey of 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole?
The InChIKey is ARPWXELPTXWBPX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15BrN4O3S/c1-9-17-11(8-23-9)7-22-12-2-3-18(6-12)14-13(19(20)21)4-10(15)5-16-14/h4-5,8,12H,2-3,6-7H2,1H3/t12-/m1/s1.
What are the key properties of 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole?
4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole has a molecular weight of 399.27 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]oxymethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 100615430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).